3-{4-[(5S,7R)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]-2,2-dimethyloxan-4-yl}propanenitrile

• ChemBase ID: 220034
• Molecular Formular: C20H33N3O2
• Molecular Mass: 347.49492
• Monoisotopic Mass: 347.25727731
• SMILES: [C@]12([C@@H]([C@@]3(CN(C(N(C1)C3)C1(CC(OCC1)(C)C)CCC#N)C2)C)O)C
• Canonical SMILES: N#CCCC1(CCOC(C1)(C)C)C1N2C[C@]3(CN1C[C@@](C2)([C@H]3O)C)C
• InChI: InChI=1S/C20H33N3O2/c1-17(2)10-20(6-5-8-21,7-9-25-17)16-22-11-18(3)12-23(16)14-19(4,13-22)15(18)24/h15-16,24H,5-7,9-14H2,1-4H3/t15-,16?,18-,19+,20?
• InChIKey: ZIFJKFKHHJEKHG-OQMKKRTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(5S,7R)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]-2,2-dimethyloxan-4-yl}propanenitrile
• IUPAC Traditional name: 3-{2,2-dimethyl-4-[(1s,5R,6r,7S)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]oxan-4-yl}propanenitrile

Database IDs

• PubChem SID: 164275944
• PubChem CID: 17571893

CALCULATED PROPERTIES

• Acid pKa: 14.169738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08508152
• LogD (pH = 7.4): 1.2601093
• Log P: 1.3954976
• Molar Refractivity: 97.6098 cm^3
• Polarizability: 38.857548 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds